2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide

C23H27ClN6O2 — CID 131954256

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1NC1(O)C=CC=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H27ClN6O2/c24-16-9-7-14(8-10-16)15-4-3-11-23(32,12-15)30-21-17(20(26)31)13-27-22(29-21)28-19-6-2-1-5-18(19)25/h3-4,7-11,13,18-19,32H,1-2,5-6,12,25H2,(H2,26,31)(H2,27,28,29,30)/t18-,19+,23?/m0/s1
InChIKeyYPNJUPRIPYGRRY-HXIJRHRVSA-N
MW454.96 g/mol
LogP3.05
Rot. Bonds6

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide (PubChem CID 131954256) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide
PubChem CID131954256
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1NC1(O)C=CC=C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C23H27ClN6O2/c24-16-9-7-14(8-10-16)15-4-3-11-23(32,12-15)30-21-17(20(26)31)13-27-22(29-21)28-19-6-2-1-5-18(19)25/h3-4,7-11,13,18-19,32H,1-2,5-6,12,25H2,(H2,26,31)(H2,27,28,29,30)/t18-,19+,23?/m0/s1
InChIKeyYPNJUPRIPYGRRY-HXIJRHRVSA-N
XLogP3.05
TPSA139.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[(1R,2S)-2-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carbonyl]cyclohexyl]pyrimidine-5-carboxamide
CID 25174305
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(4-chlorophenyl)methyl]anilino]pyrimidine-5-carboxamide
CID 124166169
2-(4-Chlorobenzylamino)-4-(cyclohexylmethylamino)-pyrimidine-5-carboxamide
CID 57756297
2-(4-Chlorobenzylamino)-4-(cyclohexylmethyl-amino)pyrimidine-5-carboxylic acid
CID 138377217
2-(4-Chlorobenzylamino)-4-(cyclohexylmethyl-amino)-N-methylpyrimidine-5-carboxamide
CID 138377248
2-(4-Chlorobenzylamino)-4-(cyclohexylmethyl-amino)-N-ethylpyrimidine-5-carboxamide
CID 138377271
2-(4-Chlorobenzylamino)-4-(cyclohexylmethyl-amino)-N-cyclopropylpyrimidine-5-carboxamide
CID 138377296
2-(4-Chlorobenzylamino)-4-(cyclohexylmethyl-amino)-N-propylpyrimidine-5-carboxamide
CID 138377297
N-Butyl-2-(4-chlorobenzylamino)-4-(cyclohexyl-methylamino)pyrimidine-5-carboxamide
CID 138377325
2-(4-Chlorobenzylamino)-4-(cyclohexylmethyl-amino)-N-cyclopentylpyrimidine-5-carboxamide
CID 138377358
2-(4-Chlorobenzylamino)-N-cyclohexyl-4-(cyclo-hexylmethylamino)pyrimidine-5-carboxamide
CID 138377394
N-Benzyl-2-(4-chlorobenzylamino)-4-(cyclohexyl-methylamino)pyrimidine-5-carboxamide
CID 138377408

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide (CID 131954256) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1NC1(O)C=CC=C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is YPNJUPRIPYGRRY-HXIJRHRVSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c24-16-9-7-14(8-10-16)15-4-3-11-23(32,12-15)30-21-17(20(26)31)13-27-22(29-21)28-19-6-2-1-5-18(19)25/h3-4,7-11,13,18-19,32H,1-2,5-6,12,25H2,(H2,26,31)(H2,27,28,29,30)/t18-,19+,23?/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 454.96 g/mol, XLogP of 3.05, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[[5-(4-chlorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 131954256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).